MassBank Record: JEL00037



 Mastoparan, Vespula lewisii; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00037
RECORD_TITLE: Mastoparan, Vespula lewisii; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (2012.06.18)
AUTHORS: , JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Mastoparan, Vespula lewisii CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C70H131N19O15 CH$EXACT_MASS: 1478.00720 CH$SMILES: O=C(C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCN)NC(C(CC(C)C)NC(=O)C(CC(N)=O)NC(C(C(C)CC)N)=O)=O)NC(C(NC(C)C(NC(C(NC(C(NC(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CC(C)C)C(N)=O)C(C)CC)CCCCN)=O)C)=O)CC(C)C)=O)=O)C CH$IUPAC: InChI=1S/C70H131N19O15/c1-17-40(11)55(75)69(103)88-53(35-54(74)90)68(102)87-52(34-39(9)10)67(101)83-46(25-19-22-28-71)62(96)78-45(16)61(95)86-50(32-37(5)6)65(99)79-42(13)58(92)77-43(14)60(94)85-51(33-38(7)8)66(100)80-44(15)59(93)81-47(26-20-23-29-72)63(97)82-48(27-21-24-30-73)64(98)89-56(41(12)18-2)70(104)84-49(57(76)91)31-36(3)4/h36-53,55-56H,17-35,71-73,75H2,1-16H3,(H2,74,90)(H2,76,91)(H,77,92)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,97)(H,83,101)(H,84,104)(H,85,94)(H,86,95)(H,87,102)(H,88,103)(H,89,98)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1 CH$LINK: INCHIKEY MASXKPLGZRMBJF-MVSGICTGSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 1479.01448
PK$SPLASH: splash10-003j-9542011100-3ee661453e059f3c4629 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 44.0212 73060 161 84.04353 452385 999 86.05806 426929 943 129.0731 274766 607 200.17636 116852 258 228.24864 182428 403 256.20941 52788 117 540.32403 118438 262 653.23249 49132 108 696.55918 61507 136 724.53 45847 101 795.57714 90130 199 880.55892 70983 157 908.66604 54097 119 950.70135 40608 90 1107.61247 143512 317 1150.82206 78965 174 1192.9737 78273 173 1235.63751 125519 277 1348.93673 245222 542 //